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Molecule
ID:91019
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₈H₉Br
Molecular Mass
185.06106
Exact Mass
183.98876229
Charge
0
InChI
InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
InChIKey
FWLWTILKTABGKQ-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(c1)C
Isomeric Smiles
BrCc1cccc(c1)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.2594047
LogD (pH = 7.4)
3.2594047
Log P
3.2594047
Molar Refractivity
43.9496
Polarizability
16.560627
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC Traditional name
•
IUPAC name
•
Synonyms
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
•
MP Biomedicals
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
05211790
Sigma Aldrich
B83509
Alfa Aesar
B24731
Apollo Scientific
OR6442
Academic Data
PubChem
12099
Names and Identifiers
IUPAC Traditional name
1-(bromomethyl)-3-methylbenzene
IUPAC name
1-(bromomethyl)-3-methylbenzene
Synonyms
3-Methylbenzyl bromide 98%
3-(Bromomethyl)toluene
α-BROMO-M-XYLENE
α-溴间二甲苯
3-甲基苄基溴
α-Bromo-m-xylene
3-Methylbenzyl bromide
3-甲基苄溴
m-Xylyl bromide
alpha-Bromo-m-xylene
Registration numbers
CAS Number
620-13-3
MDL Number
MFCD00000177
PubChem SID
24891942
162077723
EC Number
210-625-2
PubChem CID
12099
Beilstein Number
2076425
Merck Index
1410090
Molecule Details
MP Biomedicals
05211790
MP Biomedicals Rare Chemical collection
Sigma Aldrich
B83509
Packaging
5, 25 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
PubChem SID
•
EC Number
•
PubChem CID
•
Beilstein Number
•
Merck Index
Properties
•
Physical Property
•
Safety Information
•
Product Information
Properties
Physical Property
Density
1.37
Source
1.37 g/mL at 25 °C(lit.)
Source
1.370
Source
Boiling Point
185°C
Source
185 °C/340 mmHg(lit.)
Source
184-185°C/340mm
Source
Flash Point
82°C
Source
179.6 °F
Source
82 °C
Source
82°C(179°F)
Source
n20/D 1.566(lit.)
Source
1.5690
Source
Safety Information
Corrosive
Source
Download link
Source
Download link
Source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Product Information
Download link
Source
CH3C6H4CH2Br
Source
96%
Source
97%
Source
P280
-
P305+P351+P338
-
P310
Source
P210
-
P303+P361+P353
-
P304+P340
-
P305+P351+P338
-
P320
-
P405
-P501A
Source
RID/ADR
UN 1701 6.1/PG 2
Source
GHS Pictograms
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Hazard Class
6.1
Source
European Hazard Symbols
Corrosive (C)
Source
Toxic (T)
Risk Statements
20/22
-
34
Source
23
-
34
Source
GHS Signal Word
Danger
Source
Safety Statements
7/9
-
26
-
27
-
36/37/39
-
45
Source
4
-
9
-
20
-
23
-
26
-
36/37/39
-
45
-
60
Source
UN Number
1701
Source
UN1701
Source
German water hazard class
3
Source
GHS Hazard statements
H302
-
H314
-
H332
Source
H330
-
H314
-
H318
-
H227
Source
Packing Group
2
Source
II
Source
TSCA Listed
是
Source
RTECS
CY9039200
Source
Refractive Index
Storage Warning
MSDS Link
Personal Protective Equipment
Certificate of Analysis
Linear Formula
Purity
GHS Precautionary statements
Source
Source
Source